(3aR,7S,8aR)-6-ethenyl-3-(hydroxymethyl)-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one

C13H18O3 — CID 71472885

IUPAC(3aR,7S,8aR)-6-ethenyl-3-(hydroxymethyl)-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESC=CC1=CC[C@@H]2C(CO)C(=O)O[C@@H]2C[C@@H]1C
InChIInChI=1S/C13H18O3/c1-3-9-4-5-10-11(7-14)13(15)16-12(10)6-8(9)2/h3-4,8,10-12,14H,1,5-7H2,2H3/t8-,10+,11?,12+/m0/s1
InChIKeyBEECBSIGACGMBE-QAPQIBMHSA-N
MW222.28 g/mol
LogP1.68
Rot. Bonds2

About (3aR,7S,8aR)-6-ethenyl-3-(hydroxymethyl)-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one

(3aR,7S,8aR)-6-ethenyl-3-(hydroxymethyl)-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one (PubChem CID 71472885) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3aR,7S,8aR)-6-ethenyl-3-(hydroxymethyl)-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,7S,8aR)-6-ethenyl-3-(hydroxymethyl)-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
PubChem CID71472885
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3aR,7S,8aR)-6-ethenyl-3-(hydroxymethyl)-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESC=CC1=CC[C@@H]2C(CO)C(=O)O[C@@H]2C[C@@H]1C
InChIInChI=1S/C13H18O3/c1-3-9-4-5-10-11(7-14)13(15)16-12(10)6-8(9)2/h3-4,8,10-12,14H,1,5-7H2,2H3/t8-,10+,11?,12+/m0/s1
InChIKeyBEECBSIGACGMBE-QAPQIBMHSA-N
XLogP1.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,3aS,7R,8aS)-6-(2-hydroxyethyl)-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 24829133
(3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 12516746
(3S,3aS,7S,8aS)-6-ethenyl-3,7-dimethyl-3-phenylselanyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
CID 24894751
(3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one
CID 10038682
(3S,3aS,5Z,7S,10S,11aS)-7-hydroxy-3,6,10-trimethyl-3,3a,4,7,8,10,11,11a-octahydrocyclodeca[b]furan-2,9-dione
CID 25178789
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
(3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 23254454
(3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 163193070
ethene;5-(hydroxymethyl)-3-methyloxolan-2-one
CID 142303807
5-(hydroxymethyl)-3-methyloxolan-2-one
CID 13462626
(3aS,4R,5S,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 98113714
(3aS,4R,5S,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11084331

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,8aR)-6-ethenyl-3-(hydroxymethyl)-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The IUPAC name of (3aR,7S,8aR)-6-ethenyl-3-(hydroxymethyl)-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one (CID 71472885) is (3aR,7S,8aR)-6-ethenyl-3-(hydroxymethyl)-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one.
What is the SMILES notation for (3aR,7S,8aR)-6-ethenyl-3-(hydroxymethyl)-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The canonical SMILES for (3aR,7S,8aR)-6-ethenyl-3-(hydroxymethyl)-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one is C=CC1=CC[C@@H]2C(CO)C(=O)O[C@@H]2C[C@@H]1C.
What is the InChIKey of (3aR,7S,8aR)-6-ethenyl-3-(hydroxymethyl)-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The InChIKey is BEECBSIGACGMBE-QAPQIBMHSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-9-4-5-10-11(7-14)13(15)16-12(10)6-8(9)2/h3-4,8,10-12,14H,1,5-7H2,2H3/t8-,10+,11?,12+/m0/s1.
What are the key properties of (3aR,7S,8aR)-6-ethenyl-3-(hydroxymethyl)-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
(3aR,7S,8aR)-6-ethenyl-3-(hydroxymethyl)-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one has a molecular weight of 222.28 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,8aR)-6-ethenyl-3-(hydroxymethyl)-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one is sourced from PubChem (CID 71472885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).